N-[2-(1-{3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 848539
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: n1c(oc(n1)CCC(=O)N1C(CCNC(=O)C)CCCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)CCc1nnc(o1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H30N4O3/c1-19(31)27-17-16-23-9-5-6-18-30(23)25(32)15-14-24-28-29-26(33-24)22-12-10-21(11-13-22)20-7-3-2-4-8-20/h2-4,7-8,10-13,23H,5-6,9,14-18H2,1H3,(H,27,31)
• InChIKey: HFBDTLWAQZZWIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-[2-(1-{3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.47713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2069736
• LogD (pH = 7.4): 2.2069738
• Log P: 2.2069738
• 摩尔折射率: 138.2422 cm^3
• 极化性: 50.452923 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -6.01
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8